2-[2-[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid

C21H21ClN4O5S — CID 23497448

IUPAC2-[2-[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid
SMILESO=C(O)COCCc1nc(NCc2ccc([N+](=O)[O-])c(Cl)c2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C21H21ClN4O5S/c22-14-9-12(5-6-15(14)26(29)30)10-23-20-19-13-3-1-2-4-16(13)32-21(19)25-17(24-20)7-8-31-11-18(27)28/h5-6,9H,1-4,7-8,10-11H2,(H,27,28)(H,23,24,25)
InChIKeyIEZVRVMICXPTFT-UHFFFAOYSA-N
MW476.94 g/mol
LogP4.39
Rot. Bonds9

About 2-[2-[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid

2-[2-[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid (PubChem CID 23497448) has the molecular formula C21H21ClN4O5S and a molecular weight of 476.94 g/mol. Its IUPAC name is 2-[2-[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid
PubChem CID23497448
Molecular FormulaC21H21ClN4O5S
Molecular Weight476.94 g/mol
Exact Mass476.09
IUPAC Name2-[2-[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid
SMILESO=C(O)COCCc1nc(NCc2ccc([N+](=O)[O-])c(Cl)c2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C21H21ClN4O5S/c22-14-9-12(5-6-15(14)26(29)30)10-23-20-19-13-3-1-2-4-16(13)32-21(19)25-17(24-20)7-8-31-11-18(27)28/h5-6,9H,1-4,7-8,10-11H2,(H,27,28)(H,23,24,25)
InChIKeyIEZVRVMICXPTFT-UHFFFAOYSA-N
XLogP4.39
TPSA127.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid (CID 23497448) is 2-[2-[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid is O=C(O)COCCc1nc(NCc2ccc([N+](=O)[O-])c(Cl)c2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-[2-[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid?
The InChIKey is IEZVRVMICXPTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5S/c22-14-9-12(5-6-15(14)26(29)30)10-23-20-19-13-3-1-2-4-16(13)32-21(19)25-17(24-20)7-8-31-11-18(27)28/h5-6,9H,1-4,7-8,10-11H2,(H,27,28)(H,23,24,25).
What are the key properties of 2-[2-[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid?
2-[2-[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid has a molecular weight of 476.94 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3-chloro-4-nitrophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid is sourced from PubChem (CID 23497448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).