1-[2-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid

C30H27N3O4S2 — CID 90299121

IUPAC1-[2-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2cc3sc(-c4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3s2)ccc1C1(C(=O)O)CC1
InChIInChI=1S/C30H27N3O4S2/c1-17-13-20(9-10-22(17)30(11-12-30)28(34)35)23-14-25-26(38-23)15-24(39-25)21-16-31-33(3)27(21)32-29(36)37-18(2)19-7-5-4-6-8-19/h4-10,13-16,18H,11-12H2,1-3H3,(H,32,36)(H,34,35)/t18-/m1/s1
InChIKeyJYJDBQRVTMPQNH-GOSISDBHSA-N
MW557.70 g/mol
LogP7.76
Rot. Bonds7

About 1-[2-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid

1-[2-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 90299121) has the molecular formula C30H27N3O4S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is 1-[2-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID90299121
Molecular FormulaC30H27N3O4S2
Molecular Weight557.70 g/mol
Exact Mass557.14
IUPAC Name1-[2-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2cc3sc(-c4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3s2)ccc1C1(C(=O)O)CC1
InChIInChI=1S/C30H27N3O4S2/c1-17-13-20(9-10-22(17)30(11-12-30)28(34)35)23-14-25-26(38-23)15-24(39-25)21-16-31-33(3)27(21)32-29(36)37-18(2)19-7-5-4-6-8-19/h4-10,13-16,18H,11-12H2,1-3H3,(H,32,36)(H,34,35)/t18-/m1/s1
InChIKeyJYJDBQRVTMPQNH-GOSISDBHSA-N
XLogP7.76
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid (CID 90299121) is 1-[2-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid is Cc1cc(-c2cc3sc(-c4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3s2)ccc1C1(C(=O)O)CC1.
What is the InChIKey of 1-[2-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is JYJDBQRVTMPQNH-GOSISDBHSA-N. The full InChI is InChI=1S/C30H27N3O4S2/c1-17-13-20(9-10-22(17)30(11-12-30)28(34)35)23-14-25-26(38-23)15-24(39-25)21-16-31-33(3)27(21)32-29(36)37-18(2)19-7-5-4-6-8-19/h4-10,13-16,18H,11-12H2,1-3H3,(H,32,36)(H,34,35)/t18-/m1/s1.
What are the key properties of 1-[2-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid?
1-[2-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 557.70 g/mol, XLogP of 7.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90299121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).