(7S)-4-[[(2Z)-1-amino-5-chloro-2-prop-2-enylidene-4-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

C19H18ClN5O2S — CID 163593109

About (7S)-4-[[(2Z)-1-amino-5-chloro-2-prop-2-enylidene-4-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

(7S)-4-[[(2Z)-1-amino-5-chloro-2-prop-2-enylidene-4-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 163593109) has the molecular formula C19H18ClN5O2S and a molecular weight of 415.91 g/mol. Its IUPAC name is (7S)-4-[[(2Z)-1-amino-5-chloro-2-prop-2-enylidene-4-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-4-[[(2Z)-1-amino-5-chloro-2-prop-2-enylidene-4-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 163593109
• Molecular Formula: C19H18ClN5O2S
• Molecular Weight: 415.91 g/mol
• Exact Mass: 415.09
• IUPAC Name: (7S)-4-[[(2Z)-1-amino-5-chloro-2-prop-2-enylidene-4-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: C=C/C=C1/C=C(Nc2ncnc3sc4c(c23)CC[C@H](C(=O)O)C4)C(Cl)=CN1N
• InChI: InChI=1S/C19H18ClN5O2S/c1-2-3-11-7-14(13(20)8-25(11)21)24-17-16-12-5-4-10(19(26)27)6-15(12)28-18(16)23-9-22-17/h2-3,7-10H,1,4-6,21H2,(H,26,27)(H,22,23,24)/b11-3-/t10-/m0/s1
• InChIKey: GREBGWQFLTXAND-OQUCWDNSSA-N
• XLogP: 3.52
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.91
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[[(2Z)-1-amino-5-chloro-2-prop-2-enylidene-4-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The IUPAC name of (7S)-4-[[(2Z)-1-amino-5-chloro-2-prop-2-enylidene-4-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 163593109) is (7S)-4-[[(2Z)-1-amino-5-chloro-2-prop-2-enylidene-4-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

What is the SMILES notation for (7S)-4-[[(2Z)-1-amino-5-chloro-2-prop-2-enylidene-4-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The canonical SMILES for (7S)-4-[[(2Z)-1-amino-5-chloro-2-prop-2-enylidene-4-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is C=C/C=C1/C=C(Nc2ncnc3sc4c(c23)CC[C@H](C(=O)O)C4)C(Cl)=CN1N.

What is the InChIKey of (7S)-4-[[(2Z)-1-amino-5-chloro-2-prop-2-enylidene-4-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The InChIKey is GREBGWQFLTXAND-OQUCWDNSSA-N. The full InChI is InChI=1S/C19H18ClN5O2S/c1-2-3-11-7-14(13(20)8-25(11)21)24-17-16-12-5-4-10(19(26)27)6-15(12)28-18(16)23-9-22-17/h2-3,7-10H,1,4-6,21H2,(H,26,27)(H,22,23,24)/b11-3-/t10-/m0/s1.

What are the key properties of (7S)-4-[[(2Z)-1-amino-5-chloro-2-prop-2-enylidene-4-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

(7S)-4-[[(2Z)-1-amino-5-chloro-2-prop-2-enylidene-4-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 415.91 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-[[(2Z)-1-amino-5-chloro-2-prop-2-enylidene-4-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 163593109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).