1-[(4R)-2-chloro-4-[2-[6-[(2S)-4-[(4S)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

C52H50Cl2N6O4S2 — CID 170149584

About 1-[(4R)-2-chloro-4-[2-[6-[(2S)-4-[(4S)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

1-[(4R)-2-chloro-4-[2-[6-[(2S)-4-[(4S)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 170149584) has the molecular formula C52H50Cl2N6O4S2 and a molecular weight of 958.05 g/mol. Its IUPAC name is 1-[(4R)-2-chloro-4-[2-[6-[(2S)-4-[(4S)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R)-2-chloro-4-[2-[6-[(2S)-4-[(4S)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 170149584
• Molecular Formula: C52H50Cl2N6O4S2
• Molecular Weight: 958.05 g/mol
• Exact Mass: 956.27
• IUPAC Name: 1-[(4R)-2-chloro-4-[2-[6-[(2S)-4-[(4S)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2sc(Cl)cc2[C@@H](c2ccccc2-c2ccc(N3CC(c4c(Cl)sc5c4[C@H](c4ccccc4-c4ccc(N6CCC[C@H]6CO)nc4)CN(C(=O)C=C)C5)C[C@H]3CO)nc2)C1
• InChI: InChI=1S/C52H50Cl2N6O4S2/c1-3-48(63)57-25-41(40-21-45(53)65-43(40)27-57)38-13-7-5-11-36(38)31-16-18-47(56-23-31)60-24-33(20-35(60)30-62)50-51-42(26-58(49(64)4-2)28-44(51)66-52(50)54)39-14-8-6-12-37(39)32-15-17-46(55-22-32)59-19-9-10-34(59)29-61/h3-8,11-18,21-23,33-35,41-42,61-62H,1-2,9-10,19-20,24-30H2/t33?,34-,35-,41+,42-/m0/s1
• InChIKey: PXHNFNSPCPJHFN-IAOFIJCFSA-N
• XLogP: 9.88
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.05
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2-chloro-4-[2-[6-[(2S)-4-[(4S)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4R)-2-chloro-4-[2-[6-[(2S)-4-[(4S)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 170149584) is 1-[(4R)-2-chloro-4-[2-[6-[(2S)-4-[(4S)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(4R)-2-chloro-4-[2-[6-[(2S)-4-[(4S)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4R)-2-chloro-4-[2-[6-[(2S)-4-[(4S)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(Cl)cc2[C@@H](c2ccccc2-c2ccc(N3CC(c4c(Cl)sc5c4[C@H](c4ccccc4-c4ccc(N6CCC[C@H]6CO)nc4)CN(C(=O)C=C)C5)C[C@H]3CO)nc2)C1.

What is the InChIKey of 1-[(4R)-2-chloro-4-[2-[6-[(2S)-4-[(4S)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The InChIKey is PXHNFNSPCPJHFN-IAOFIJCFSA-N. The full InChI is InChI=1S/C52H50Cl2N6O4S2/c1-3-48(63)57-25-41(40-21-45(53)65-43(40)27-57)38-13-7-5-11-36(38)31-16-18-47(56-23-31)60-24-33(20-35(60)30-62)50-51-42(26-58(49(64)4-2)28-44(51)66-52(50)54)39-14-8-6-12-37(39)32-15-17-46(55-22-32)59-19-9-10-34(59)29-61/h3-8,11-18,21-23,33-35,41-42,61-62H,1-2,9-10,19-20,24-30H2/t33?,34-,35-,41+,42-/m0/s1.

What are the key properties of 1-[(4R)-2-chloro-4-[2-[6-[(2S)-4-[(4S)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

1-[(4R)-2-chloro-4-[2-[6-[(2S)-4-[(4S)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 958.05 g/mol, XLogP of 9.88, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-2-chloro-4-[2-[6-[(2S)-4-[(4S)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 170149584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).